ethyl 5-(2-amino-4-fluorophenyl)-2-(naphthalene-2-carbonylamino)pent-4-ynoate

C24H21FN2O3 — CID 143212562

IUPACethyl 5-(2-amino-4-fluorophenyl)-2-(naphthalene-2-carbonylamino)pent-4-ynoate
SMILESCCOC(=O)C(CC#Cc1ccc(F)cc1N)NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H21FN2O3/c1-2-30-24(29)22(9-5-8-17-12-13-20(25)15-21(17)26)27-23(28)19-11-10-16-6-3-4-7-18(16)14-19/h3-4,6-7,10-15,22H,2,9,26H2,1H3,(H,27,28)
InChIKeyKHJCNNXAYQVSNX-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.66
Rot. Bonds5

About ethyl 5-(2-amino-4-fluorophenyl)-2-(naphthalene-2-carbonylamino)pent-4-ynoate

ethyl 5-(2-amino-4-fluorophenyl)-2-(naphthalene-2-carbonylamino)pent-4-ynoate (PubChem CID 143212562) has the molecular formula C24H21FN2O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is ethyl 5-(2-amino-4-fluorophenyl)-2-(naphthalene-2-carbonylamino)pent-4-ynoate.

Molecular Properties

Compound Nameethyl 5-(2-amino-4-fluorophenyl)-2-(naphthalene-2-carbonylamino)pent-4-ynoate
PubChem CID143212562
Molecular FormulaC24H21FN2O3
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Nameethyl 5-(2-amino-4-fluorophenyl)-2-(naphthalene-2-carbonylamino)pent-4-ynoate
SMILESCCOC(=O)C(CC#Cc1ccc(F)cc1N)NC(=O)c1ccc2ccccc2c1
InChIInChI=1S/C24H21FN2O3/c1-2-30-24(29)22(9-5-8-17-12-13-20(25)15-21(17)26)27-23(28)19-11-10-16-6-3-4-7-18(16)14-19/h3-4,6-7,10-15,22H,2,9,26H2,1H3,(H,27,28)
InChIKeyKHJCNNXAYQVSNX-UHFFFAOYSA-N
XLogP3.66
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-(2-amino-5-fluorophenyl)-2-[[3,4-bis(ethenyl)benzoyl]amino]pent-4-ynoate
CID 143212421
ethyl 4-(2-fluoro-6-methylanilino)-2-(naphthalene-2-carbonylamino)butanoate
CID 143212215
acetyl chloride;2-aminopent-4-ynoic acid;ethanol;ethyl 2-aminopent-4-ynoate;ethyl 2-(naphthalene-2-carbonylamino)pent-4-ynoate;naphthalene-2-carboxylic acid;hydrochloride
CID 160830957
diethyl 2-[[5-[(1,5-diethoxy-1,5-dioxopentan-2-yl)amino]-4-(naphthalene-2-carbonylamino)-5-oxopentanoyl]amino]pentanedioate
CID 102088016
methyl (2S)-4-methoxy-2-(naphthalene-2-carbonylamino)butanoate
CID 101108438
N-pentan-2-ylnaphthalene-2-carboxamide
CID 15622075
ethyl (2S)-2-fluoro-4-(4-fluorophenyl)-5-naphthalen-2-yl-5-oxopentanoate
CID 175896712
N-(4-fluoro-2-methylphenyl)naphthalene-2-carboxamide
CID 7751885
ethyl 2-(naphthalene-2-carbonylamino)acetate
CID 43007593
methyl (2R,3S)-3-methyl-2-(naphthalene-2-carbonylamino)pentanoate
CID 9245605
ethyl 2-(naphthalene-2-carbonylamino)prop-2-enoate
CID 167435011
N-[(1R)-1-(4-ethylphenyl)-2-methylpropyl]naphthalene-2-carboxamide
CID 7671180

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-amino-4-fluorophenyl)-2-(naphthalene-2-carbonylamino)pent-4-ynoate?
The IUPAC name of ethyl 5-(2-amino-4-fluorophenyl)-2-(naphthalene-2-carbonylamino)pent-4-ynoate (CID 143212562) is ethyl 5-(2-amino-4-fluorophenyl)-2-(naphthalene-2-carbonylamino)pent-4-ynoate.
What is the SMILES notation for ethyl 5-(2-amino-4-fluorophenyl)-2-(naphthalene-2-carbonylamino)pent-4-ynoate?
The canonical SMILES for ethyl 5-(2-amino-4-fluorophenyl)-2-(naphthalene-2-carbonylamino)pent-4-ynoate is CCOC(=O)C(CC#Cc1ccc(F)cc1N)NC(=O)c1ccc2ccccc2c1.
What is the InChIKey of ethyl 5-(2-amino-4-fluorophenyl)-2-(naphthalene-2-carbonylamino)pent-4-ynoate?
The InChIKey is KHJCNNXAYQVSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN2O3/c1-2-30-24(29)22(9-5-8-17-12-13-20(25)15-21(17)26)27-23(28)19-11-10-16-6-3-4-7-18(16)14-19/h3-4,6-7,10-15,22H,2,9,26H2,1H3,(H,27,28).
What are the key properties of ethyl 5-(2-amino-4-fluorophenyl)-2-(naphthalene-2-carbonylamino)pent-4-ynoate?
ethyl 5-(2-amino-4-fluorophenyl)-2-(naphthalene-2-carbonylamino)pent-4-ynoate has a molecular weight of 404.44 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-amino-4-fluorophenyl)-2-(naphthalene-2-carbonylamino)pent-4-ynoate is sourced from PubChem (CID 143212562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).